(3aS,6aS)-5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 485840
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-5-6-22-11-18(16(24)25)10-21(9-13(18)15(22)23)8-12-7-14(20-19-12)17(2,3)4/h5,7,13H,1,6,8-11H2,2-4H3,(H,19,20)(H,24,25)/t13-,18-/m0/s1
• InChIKey: VVXHHTOAROMZAN-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 36.25452 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.9204164
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6314405
• LogD (pH = 7.4): -1.705734
• Log P: -1.6327454
• Molar Refractivity: 94.8148 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -3.33